(2E)-3-(4-methoxyphenyl)-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)prop-2-enamide

• ChemBase ID: 592502
• Molecular Formular: C20H26N4O3S
• Molecular Mass: 402.51044
• Monoisotopic Mass: 402.17256171
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1ccc(cc1)OC)SCC1OCCC1)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C20H26N4O3S/c1-24-18(22-23-20(24)28-14-17-4-3-13-27-17)11-12-21-19(25)10-7-15-5-8-16(26-2)9-6-15/h5-10,17H,3-4,11-14H2,1-2H3,(H,21,25)/b10-7+
• InChIKey: SQWNVIWYSFQDOS-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxyphenyl)-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(4-methoxyphenyl)-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)prop-2-enamide
• Synonyms: (2E)-3-(4-methoxyphenyl)-N-(2-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180008
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0458696
• LogD (pH = 7.4): 2.0459251
• Log P: 2.0459259
• Molar Refractivity: 113.6388 cm^3
• Polarizability: 42.63835 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.98
• LOG S: -5.89
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8